N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline

C22H21ClINO2 — CID 126117400

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
SMILESCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C22H21ClINO2/c1-15-6-5-8-18(10-15)25-13-16-11-20(24)22(21(12-16)26-2)27-14-17-7-3-4-9-19(17)23/h3-12,25H,13-14H2,1-2H3
InChIKeyAFJVXZWKKMWRFR-UHFFFAOYSA-N
MW493.77 g/mol
LogP6.45
Rot. Bonds7

About N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline

N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline (PubChem CID 126117400) has the molecular formula C22H21ClINO2 and a molecular weight of 493.77 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
PubChem CID126117400
Molecular FormulaC22H21ClINO2
Molecular Weight493.77 g/mol
Exact Mass493.03
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
SMILESCOc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C22H21ClINO2/c1-15-6-5-8-18(10-15)25-13-16-11-20(24)22(21(12-16)26-2)27-14-17-7-3-4-9-19(17)23/h3-12,25H,13-14H2,1-2H3
InChIKeyAFJVXZWKKMWRFR-UHFFFAOYSA-N
XLogP6.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
CID 126127015
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
2-[2-iodo-6-methoxy-4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126257833
N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126116456
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126184423
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylaniline
CID 126116176
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126211950

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline (CID 126117400) is N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline is COc1cc(CNc2cccc(C)c2)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline?
The InChIKey is AFJVXZWKKMWRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClINO2/c1-15-6-5-8-18(10-15)25-13-16-11-20(24)22(21(12-16)26-2)27-14-17-7-3-4-9-19(17)23/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline?
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline has a molecular weight of 493.77 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline is sourced from PubChem (CID 126117400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).